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Molecular modeling of inorganic compounds

著者: Peter Comba; Trevor W Hambley; Bodo Martin
出版商: Weinheim [Germany] : Wiley-VCH, 2009.
版本/格式:   图书 : 计算机光盘 : 英语 : 3rd completely rev. and enl. ed查看所有的版本和格式
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提要:
Molecular modeling is a well-established and powerful tool for the investigation of complex structures. This text shows how this method can be applied to inorganic and coordination compounds.
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材料类型: 互联网资源
文件类型: 书, 互联网资源
所有的著者/提供者: Peter Comba; Trevor W Hambley; Bodo Martin
ISBN: 9783527317998 3527317996
OCLC号码: 436259918
描述: xviii, 326 pages : illustrations ; 25 cm + 1 CD-ROM (4 3/4 in.)
内容: pt. 1. Theory. Introduction --
Molecular modeling methods in brief --
Parameterization, approximations and limitations of molecular mechanics --
Computation --
The multiple minima problem --
Conclusions --
pt. 2. Applications. Structural aspects --
Stereoselectivities --
Metal ion selectivity --
Spectroscopy --
Electron transfer --
Electronic effects --
Bioinorganic chemistry --
Organometallics --
Compounds with s-, p-, and f-block elements --
pt. 3. Practice of molecular mechanics. The model, the rules, and the pitfalls --
Tutorial.
责任: Peter Comba, Trevor W. Hambley and Bodo Martin.

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This third, completely revised edition expands on DFT and offers unique practice in applying it with molecular mechanics calculations. The interactive tutorial uses the latest software, which is  再读一些...

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"The authors take special care to highlight the possible pitfalls and offer advice on how to avoid them. Therefore, this book will be invaluable to anyone working in or entering the field." (Current 再读一些...

 
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